Search found 18 matches

by janus
14 Sep 2016, 20:46
Forum: Installing Dalton
Topic: Legacy Mac Installation Problem
Replies: 26
Views: 19263

Re: Legacy Mac Installation Problem

topper:DALTON-Source topper$ ./setup FC=gfortran CC=gcc CXX=g++ cmake -DENABLE_MPI=OFF -DENABLE_SGI_MPT=OFF -DENABLE_OMP=OFF -DENABLE_64BIT_INTEGERS=OFF -DENABLE_GPU=OFF -DENABLE_CUBLAS=OFF -DENABLE_REAL_SP=OFF -DENABLE_STATIC_LINKING=OFF -DENABLE_SCALAPACK=OFF -DCMAKE_BUILD_TYPE=release /Users/top...
by janus
13 Sep 2016, 22:11
Forum: Installing Dalton
Topic: Legacy Mac Installation Problem
Replies: 26
Views: 19263

Re: Legacy Mac Installation Problem

To repeat what I said above, could you please try one of the following two options: 1) $> ./setup --fc=/Applications/Xcode.app/Contents/Developer/usr/bin/gfortran --cc=/Applications/Xcode.app/Contents/Developer/usr/bin/gcc --cxx=/Applications/Xcode.app/Contents/Developer/usr/bin/g++ build_4_2 2) $> ...
by janus
12 Sep 2016, 19:56
Forum: Installing Dalton
Topic: Legacy Mac Installation Problem
Replies: 26
Views: 19263

Re: Legacy Mac Installation Problem

You seem to be using different fortran (in /usr/local/bin/) and C/C++ compilers (in /Applications/Xcode.app/Contents/Developer/usr/bin/), which *might* be the problem. It would seem that why've you made symlinks for the C/C++ compilers, but not for the fortran one, since you're simply invoking them ...
by janus
12 Aug 2016, 13:19
Forum: Running Dalton
Topic: TD-DFT calculations with TDA
Replies: 5
Views: 6109

Re: TD-DFT calculations with TDA

Not my problem ;)
by janus
10 Aug 2016, 11:31
Forum: Running Dalton
Topic: TD-DFT calculations with TDA
Replies: 5
Views: 6109

Re: TD-DFT calculations with TDA

Try to move the .TDA keyword down into the *LINEAR section (where it's meant to go).
by janus
06 Jul 2016, 22:27
Forum: Running Dalton
Topic: TPA with CC3 warnings
Replies: 4
Views: 6361

Re: TPA with CC3 warnings

FYI, I've e-mailed Filip.
by janus
16 May 2016, 14:22
Forum: Installing Dalton
Topic: DALTON with OpenACC directive
Replies: 7
Views: 9875

Re: DALTON with OpenACC directive

- There are no OpenACC directives in Dalton. - We will release a bunch of GPU-accelerated code in LSDalton in the forthcoming release, but there's nothing in the current release (AFAIR). - Intel doesn't support OpenACC (and they will never do so). - As of yet, only PGI and Cray support OpenACC (CAPS...
by janus
21 May 2015, 12:39
Forum: Installing Dalton
Topic: error installing dalton on centos 7.x, openmpi 1.8.3, intel
Replies: 6
Views: 10390

Re: error installing dalton on centos 7.x, openmpi 1.8.3, in

What is the compiler version? How did you compile? Could you add the output from the setup script?
by janus
29 Apr 2015, 08:13
Forum: Installing Dalton
Topic: Dalton 2015 (OpenMPI, MKL, GCC) fails on more than one node
Replies: 11
Views: 15349

Re: Dalton 2015 (OpenMPI, MKL, GCC) fails on more than one n

What is your value of DALTON_NUM_MPI_PROCS? To use ctest with mpi, this should be > 1 (export DALTON_NUM_MPI_PROCS=N)
by janus
11 Nov 2014, 15:58
Forum: Running Dalton
Topic: Fortran runtime error in TDDFT excited state energies
Replies: 14
Views: 10820

Re: Fortran runtime error in TDDFT excited state energies

Listen, if you're not willing to attach a molecular input, we cannot help you?

Also, what exactly are you interested in calculating? The dalton input you posted above will give you excitation energies, but now you're talking about two-photon absorption?

Cheers,
Janus
by janus
11 Nov 2014, 14:33
Forum: Running Dalton
Topic: Fortran runtime error in TDDFT excited state energies
Replies: 14
Views: 10820

Re: Fortran runtime error in TDDFT excited state energies

No, you have not included the molecular input file ;) Since you write that the tddft_tda test case passes successfully (btw, I hope you're aware that you're asking for the Tamm-Dancoff approx. to TDDFT? --- see the documentation), the problem most likely has nothing at all to do with the dalton inpu...
by janus
04 Nov 2014, 15:24
Forum: Running Dalton
Topic: How to include external basis sets?
Replies: 7
Views: 6075

Re: How to include external basis sets?

If the basis set is present in the PNNL basis set library, the content of this thread might be useful:

http://daltonprogram.org/forum/viewtopic.php?f=18&t=376
by janus
26 Oct 2014, 07:49
Forum: General discussions
Topic: CCSD(T) of embedded cluster, parallel run
Replies: 4
Views: 8195

Re: CCSD(T) of embedded cluster, parallel run

You should consider using the CFOUR program ( http://www.cfour.de/ ) instead. In CFOUR, CCSD(T) calculations can be run in parallel using RHF and UHF references. However, this implementation is only parallel, not massively parallel. The CCSD(T) method is not part of the public release of LSDalton ye...
by janus
16 Jun 2014, 14:32
Forum: Running Dalton
Topic: error when running PCM calculations
Replies: 26
Views: 19963

Re: error when run two photon absorption calculate

As explained several times in this thread already, you should try using the most recent patch (Dalton 2013.3): http://daltonprogram.org/forum/viewtopic.php?f=17&t=264 From your .out file, it clearly states that this is not the version you're currently using: This is output from DALTON (Release Dalto...
by janus
26 Apr 2014, 07:28
Forum: Running Dalton
Topic: Cubic response by mp2
Replies: 1
Views: 3255

Re: Cubic response by mp2

I would not go down that way as the MP2 response function does not have a pole structure that is consistent with the one of the exact linear response function, as pointed out in Ref. [1]. This paper also suggests to use the CC2 model instead if you're after an 'second-order' model. This model - unli...
by janus
21 Apr 2014, 12:04
Forum: Installing Dalton
Topic: Error during Installation of DALTON 2013.2 on fedora
Replies: 10
Views: 13002

Re: Error during Installation of DALTON 2013.2 on fedora

Do you have /usr/bin/gcc and /usr/bin/g++? I see that you use /usr/bin/gfortran, so you could try and use these instead of /usr/lib/ccache/gcc and /usr/lib/ccache/g++. Something like:

./setup --fc=/usr/bin/gfortran --cc=/usr/bin/gcc --cxx=/usr/bin/g++ (...)